(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid

C25H38N4O9 — CID 67316895

About (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid

(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid (PubChem CID 67316895) has the molecular formula C25H38N4O9 and a molecular weight of 538.60 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid
• PubChem CID: 67316895
• Molecular Formula: C25H38N4O9
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.26
• IUPAC Name: (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid
• SMILES: CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.Cc1c(/C=C/C(=O)O)no[n+]1[O-]
• InChI: InChI=1S/C19H32N2O5.C6H6N2O4/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4-5(2-3-6(9)10)7-12-8(4)11/h12-16,20H,4-11H2,1-3H3,(H,23,24);2-3H,1H3,(H,9,10)/b;3-2+/t12-,13-,14-,15-,16-;/m0./s1
• InChIKey: IJEXCELYCTWQJA-NOUDNUSASA-N
• XLogP: 1.65
• TPSA: 186.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid?

The IUPAC name of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid (CID 67316895) is (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid.

What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid?

The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid is CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.Cc1c(/C=C/C(=O)O)no[n+]1[O-].

What is the InChIKey of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid?

The InChIKey is IJEXCELYCTWQJA-NOUDNUSASA-N. The full InChI is InChI=1S/C19H32N2O5.C6H6N2O4/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4-5(2-3-6(9)10)7-12-8(4)11/h12-16,20H,4-11H2,1-3H3,(H,23,24);2-3H,1H3,(H,9,10)/b;3-2+/t12-,13-,14-,15-,16-;/m0./s1.

What are the key properties of (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid?

(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid has a molecular weight of 538.60 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(E)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-enoic acid is sourced from PubChem (CID 67316895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).